CID 44630566

1000576-08-8

Structural Information

Molecular Formula
C5H5IN2S
SMILES
CSC1=NC(=NC=C1)I
InChI
InChI=1S/C5H5IN2S/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3
InChIKey
GBBQPKKFWLPCFM-UHFFFAOYSA-N
Compound name
2-iodo-4-methylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

251.92181 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.92909 130.1
[M+Na]+ 274.91103 133.2
[M-H]- 250.91453 124.8
[M+NH4]+ 269.95563 144.9
[M+K]+ 290.88497 136.6
[M+H-H2O]+ 234.91907 120.2
[M+HCOO]- 296.92001 143.2
[M+CH3COO]- 310.93566 181.6
[M+Na-2H]- 272.89648 124.0
[M]+ 251.92126 129.5
[M]- 251.92236 129.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe